2H-triazol-4-yl-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone

C9H11F3N4O — CID 129375621

IUPAC2H-triazol-4-yl-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(c1cn[nH]n1)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C9H11F3N4O/c10-9(11,12)6-2-1-3-16(5-6)8(17)7-4-13-15-14-7/h4,6H,1-3,5H2,(H,13,14,15)/t6-/m0/s1
InChIKeyADTUZIBWVXWJHI-LURJTMIESA-N
MW248.21 g/mol
LogP1.22
Rot. Bonds1

About 2H-triazol-4-yl-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone

2H-triazol-4-yl-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 129375621) has the molecular formula C9H11F3N4O and a molecular weight of 248.21 g/mol. Its IUPAC name is 2H-triazol-4-yl-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name2H-triazol-4-yl-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID129375621
Molecular FormulaC9H11F3N4O
Molecular Weight248.21 g/mol
Exact Mass248.09
IUPAC Name2H-triazol-4-yl-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(c1cn[nH]n1)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C9H11F3N4O/c10-9(11,12)6-2-1-3-16(5-6)8(17)7-4-13-15-14-7/h4,6H,1-3,5H2,(H,13,14,15)/t6-/m0/s1
InChIKeyADTUZIBWVXWJHI-LURJTMIESA-N
XLogP1.22
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2H-triazol-4-yl-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of 2H-triazol-4-yl-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone (CID 129375621) is 2H-triazol-4-yl-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for 2H-triazol-4-yl-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for 2H-triazol-4-yl-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone is O=C(c1cn[nH]n1)N1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of 2H-triazol-4-yl-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is ADTUZIBWVXWJHI-LURJTMIESA-N. The full InChI is InChI=1S/C9H11F3N4O/c10-9(11,12)6-2-1-3-16(5-6)8(17)7-4-13-15-14-7/h4,6H,1-3,5H2,(H,13,14,15)/t6-/m0/s1.
What are the key properties of 2H-triazol-4-yl-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
2H-triazol-4-yl-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 248.21 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-triazol-4-yl-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 129375621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).